1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one

C9H14N2O2 — CID 107990828

IUPAC1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCOC(CN)C1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,4-7,10H2,1H3
InChIKeyNGROHVWZMICIAS-UHFFFAOYSA-N
MW182.22 g/mol
LogP-0.80
Rot. Bonds1

About 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one

1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one (PubChem CID 107990828) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one
PubChem CID107990828
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one
SMILESCC#CC(=O)N1CCOC(CN)C1
InChIInChI=1S/C9H14N2O2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,4-7,10H2,1H3
InChIKeyNGROHVWZMICIAS-UHFFFAOYSA-N
XLogP-0.80
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N-propan-2-ylmorpholine-4-carboxamide
CID 61337402
2-(aminomethyl)-N-ethylmorpholine-4-carboxamide
CID 61337795
1-[2-(aminomethyl)morpholin-4-yl]-3-methylsulfanylpropan-1-one
CID 114398267
1-[2-(aminomethyl)morpholin-4-yl]-2,2-difluoroethanone
CID 103840827
tert-butyl 2-(aminomethyl)morpholine-4-carboxylate
CID 19081094
1-[2-(aminomethyl)morpholin-4-yl]-3-methylpentan-1-one
CID 114873390
[2-(aminomethyl)morpholin-4-yl]-(3,5-dihydroxyphenyl)methanone
CID 107702086
[(2S)-2-(aminomethyl)morpholin-4-yl]-(4-methoxyphenyl)methanone
CID 42252495
[(2R)-2-(aminomethyl)morpholin-4-yl]-(4-fluorophenyl)methanone
CID 42252437
[2-(aminomethyl)morpholin-4-yl]-(2,4,6-trimethylphenyl)methanone
CID 61336812
1-[2-(aminomethyl)morpholin-4-yl]-2-cyclobutylethanone
CID 104922136
1-[2-(aminomethyl)morpholin-4-yl]-2-(oxolan-2-yl)ethanone
CID 65152128

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one?
The IUPAC name of 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one (CID 107990828) is 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one.
What is the SMILES notation for 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one?
The canonical SMILES for 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one is CC#CC(=O)N1CCOC(CN)C1.
What is the InChIKey of 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one?
The InChIKey is NGROHVWZMICIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-9(12)11-4-5-13-8(6-10)7-11/h8H,4-7,10H2,1H3.
What are the key properties of 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one?
1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one has a molecular weight of 182.22 g/mol, XLogP of -0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)morpholin-4-yl]but-2-yn-1-one is sourced from PubChem (CID 107990828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).